| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](C(=O)Nc1ccc(cc1)NC(=O)C)S[C@H]2NN=C(N2c3ccccc3)C4=c5ccccc5=[NH+]C4 |
| Molar mass | 499.19162 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 5.74564 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.544053 |
| InChI | InChI=1/C27H28N6O2S/c1-17(26(35)30-20-14-12-19(13-15-20)29-18(2)34)36-27-32-31-25(33(27)21-8-4-3-5-9-21)23-16-28-24-11-7-6-10-22(23)24/h3-15,17,24,27-28,32H,16H2,1-2H3,(H,29,34)(H,30,35)/t17-,24-,27+/m1/s1/f/h29-30H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1911.33101 |
| Input SMILES | CC(=O)Nc1ccc(cc1)NC(=O)[C@H](S[C@H]1NN=C(N1c1ccccc1)C1=c2ccccc2=[NH+]C1)C |
| Number of orbitals | 598 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C27H28N6O2S/c1-17(26(35)30-20-14-12-19(13-15-20)29-18(2)34)36-27-32-31-25(33(27)21-8-4-3-5-9-21)23-16-28-24-11-7-6-10-22(23)24/h3-15,17,24,27-28,32H,16H2,1-2H3,(H,29,34)(H,30,35)/t17-,24-,27+/m1/s1 |
| Total Energy | -1911.300012 |
| Entropy | 3.439510D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1911.299068 |
| Standard InChI Key | InChIKey=RBYJWQSCPXGEFI-ZVNQEMBASA-N |
| Final Isomeric SMILES | C[C@@H](S[C@H]1NN=C(N1c2ccccc2)C3=C4C=CC=C[C@H]4NC3)C(=O)Nc5ccc(NC(C)=O)cc5 |
| SMILES | CC(=O)Nc1ccc(cc1)NC(=O)[C@H](S[C@H]1NN=C(N1c1ccccc1)C1=C2C=CC=C[C@H]2NC1)C |
| Gibbs energy | -1911.401617 |
| Thermal correction to Energy | 0.575052 |
| Thermal correction to Enthalpy | 0.575996 |
| Thermal correction to Gibbs energy | 0.473446 |
