| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cccc2c1nc(s2)N(CCC[NH+](C)C)C(=O)c3cc(nc4c3cccc4)c5cccs5 |
| Molar mass | 517.17319 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.97506 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.568846 |
| InChI | InChI=1/C28H29N4O2S2/c1-4-34-23-12-7-13-25-26(23)30-28(36-25)32(16-9-15-31(2)3)27(33)20-18-22(24-14-8-17-35-24)29-21-11-6-5-10-19(20)21/h5-8,10-14,17-18,31H,4,9,15-16H2,1-3H3 |
| Number of occupied orbitals | 136 |
| Energy at 0K | -2238.975883 |
| Input SMILES | CCOc1cccc2c1nc(s2)N(C(=O)c1cc(nc2c1cccc2)c1cccs1)CCC[NH+](C)C |
| Number of orbitals | 606 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C28H29N4O2S2/c1-4-34-23-12-7-13-25-26(23)30-28(36-25)32(16-9-15-31(2)3)27(33)20-18-22(24-14-8-17-35-24)29-21-11-6-5-10-19(20)21/h5-8,10-14,17-18,31H,4,9,15-16H2,1-3H3 |
| Total Energy | -2238.944711 |
| Entropy | 3.322153D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2238.943767 |
| Standard InChI Key | InChIKey=GZVSWRZPXWBOGD-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][CH][C]2SC(=N[C]12)N(CCC[NH](C)C)C(=O)C3=C[C]([N][C]4C=C[CH][CH][C]34)c5sccc5 |
| SMILES | CCO[C]1[CH][CH][CH][C]2[C]1N=C(S2)N(C(=O)[C]1=[CH][C]([N][C]2[C]1[CH][CH][CH]=[CH]2)C1=[CH][CH]=[CH]S1)CCC[NH](C)C |
| Gibbs energy | -2239.042817 |
| Thermal correction to Energy | 0.600018 |
| Thermal correction to Enthalpy | 0.600963 |
| Thermal correction to Gibbs energy | 0.501912 |
