| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1[C@H]([C@@H](N(N1)c2ccccc2)[NH+]3CCC(CC3)C(=O)NCCC4=c5ccccc5=[NH+]C4)NC(=O)C |
| Molar mass | 490.30562 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.35628 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.692135 |
| InChI | InChI=1/C28H39N6O2/c1-19-26(31-20(2)35)28(34(32-19)23-8-4-3-5-9-23)33-16-13-21(14-17-33)27(36)29-15-12-22-18-30-25-11-7-6-10-24(22)25/h3-11,19,21,25-26,28,30,32-33H,12-18H2,1-2H3,(H,29,36)(H,31,35)/t19-,25-,26+,28+/m0/s1/f/h29,31H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1557.717947 |
| Input SMILES | CC(=O)N[C@@H]1[C@H](C)NN([C@H]1[NH+]1CCC(CC1)C(=O)NCCC1=c2ccccc2=[NH+]C1)c1ccccc1 |
| Number of orbitals | 616 |
| Number of virtual orbitals | 485 |
| Standard InChI | InChI=1S/C28H39N6O2/c1-19-26(31-20(2)35)28(34(32-19)23-8-4-3-5-9-23)33-16-13-21(14-17-33)27(36)29-15-12-22-18-30-25-11-7-6-10-24(22)25/h3-11,19,21,25-26,28,30,32-33H,12-18H2,1-2H3,(H,29,36)(H,31,35)/t19-,25-,26+,28+/m0/s1 |
| Total Energy | -1557.685949 |
| Entropy | 3.451384D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1557.685005 |
| Standard InChI Key | InChIKey=FRYAUKIILGRYBJ-NHJHCIEMSA-N |
| Final Isomeric SMILES | C[C@@H]1NN([C@H]([C@@H]1NC(C)=O)[NH]2CC[C@H](CC2)C(=O)NCCC3=C4C=CC=C[C@@H]4NC3)c5ccccc5 |
| SMILES | CC(=O)N[C@@H]1[C@H](C)NN([C@H]1[N@@H]1CC[C@H](CC1)C(=O)NCCC1=C2C=CC=C[C@@H]2NC1)c1ccccc1 |
| Gibbs energy | -1557.787908 |
| Thermal correction to Energy | 0.724132 |
| Thermal correction to Enthalpy | 0.725077 |
| Thermal correction to Gibbs energy | 0.622174 |
