| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc2=[NH+]CC(=c2cc1Cl)CCNC(=O)CNC(=O)N3CC[C@@H]4[C@H](C3)N=C5[C@@H]4C=CC=C5 |
| Molar mass | 452.18533 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.84932 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.526868 |
| InChI | InChI=1/C24H27ClN5O2/c25-16-5-6-20-19(11-16)15(12-27-20)7-9-26-23(31)13-28-24(32)30-10-8-18-17-3-1-2-4-21(17)29-22(18)14-30/h1-6,11,17-18,22,27H,7-10,12-14H2,(H,26,31)(H,28,32)/t17-,18+,22+/m1/s1/f/h26,28H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1805.28512 |
| Input SMILES | O=C(CNC(=O)N1CC[C@@H]2[C@H](C1)N=C1[C@@H]2C=CC=C1)NCCC1=c2cc(Cl)ccc2=[NH+]C1 |
| Number of orbitals | 538 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C24H27ClN5O2/c25-16-5-6-20-19(11-16)15(12-27-20)7-9-26-23(31)13-28-24(32)30-10-8-18-17-3-1-2-4-21(17)29-22(18)14-30/h1-6,11,17-18,22,27H,7-10,12-14H2,(H,26,31)(H,28,32)/t17-,18+,22+/m1/s1 |
| Total Energy | -1805.258754 |
| Entropy | 3.013684D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1805.25781 |
| Standard InChI Key | InChIKey=BODHHAWEOVCZLF-FGSXEWAUSA-N |
| Final Isomeric SMILES | ClC1=CC2=C(CCNC(=O)CNC(=O)N3CC[C@@H]4[C@H](C3)N=C5C=CC=C[C@H]45)CN[C]2C=C1 |
| SMILES | O=C(CNC(=O)N1CC[C@@H]2[C@H](C1)N=C1[C@@H]2C=CC=C1)NCCC1=[C]2[CH]=[C]([CH]=[CH][C]2[NH]C1)Cl |
| Gibbs energy | -1805.347663 |
| Thermal correction to Energy | 0.553234 |
| Thermal correction to Enthalpy | 0.554178 |
| Thermal correction to Gibbs energy | 0.464325 |
