| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)NC(=O)[C@@H]2N=N[C@H](S2)CCCC(=O)NCCC3=c4cc(ccc4=[NH+]C3)Cl |
| Molar mass | 484.1574 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 5.9119 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.522415 |
| InChI | InChI=1/C24H27ClN5O2S/c1-15-5-8-18(9-6-15)28-23(32)24-30-29-22(33-24)4-2-3-21(31)26-12-11-16-14-27-20-10-7-17(25)13-19(16)20/h5-10,13,22,24,27H,2-4,11-12,14H2,1H3,(H,26,31)(H,28,32)/t22-,24-/m1/s1/f/h26,28H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2202.787578 |
| Input SMILES | O=C(NCCC1=c2cc(Cl)ccc2=[NH+]C1)CCC[C@@H]1N=N[C@H](S1)C(=O)Nc1ccc(cc1)C |
| Number of orbitals | 557 |
| Number of virtual orbitals | 430 |
| Standard InChI | InChI=1S/C24H27ClN5O2S/c1-15-5-8-18(9-6-15)28-23(32)24-30-29-22(33-24)4-2-3-21(31)26-12-11-16-14-27-20-10-7-17(25)13-19(16)20/h5-10,13,22,24,27H,2-4,11-12,14H2,1H3,(H,26,31)(H,28,32)/t22-,24-/m1/s1 |
| Total Energy | -2202.757438 |
| Entropy | 3.475298D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2202.756494 |
| Standard InChI Key | InChIKey=FBTBPPOOSQPODJ-ISKFKSNPSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)NC(=O)[C@H]2S[C@H](CCCC(=O)NCCC3=C4C=C(Cl)C=C[C]4NC3)N=N2 |
| SMILES | O=C(NCCC1=[C]2[CH]=[C]([CH]=[CH][C]2[NH]C1)Cl)CCC[C@@H]1N=N[C@H](S1)C(=O)N[C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -2202.86011 |
| Thermal correction to Energy | 0.552554 |
| Thermal correction to Enthalpy | 0.553498 |
| Thermal correction to Gibbs energy | 0.449882 |
