| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)[C@@H](C(=O)N1CCN(CC1)S(=O)(=O)c2cccs2)NC3=NS(=O)(=O)c4c3cccc4 |
| Molar mass | 496.09089 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.84882 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.47395 |
| InChI | InChI=1/C20H24N4O5S3/c1-14(2)18(21-19-15-6-3-4-7-16(15)31(26,27)22-19)20(25)23-9-11-24(12-10-23)32(28,29)17-8-5-13-30-17/h3-8,13-14,18H,9-12H2,1-2H3,(H,21,22)/t18-/m0/s1/f/h21H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -2555.357361 |
| Input SMILES | CC([C@@H](C(=O)N1CCN(CC1)S(=O)(=O)c1cccs1)NC1=NS(=O)(=O)c2c1cccc2)C |
| Number of orbitals | 540 |
| Number of virtual orbitals | 410 |
| Standard InChI | InChI=1S/C20H24N4O5S3/c1-14(2)18(21-19-15-6-3-4-7-16(15)31(26,27)22-19)20(25)23-9-11-24(12-10-23)32(28,29)17-8-5-13-30-17/h3-8,13-14,18H,9-12H2,1-2H3,(H,21,22)/t18-/m0/s1 |
| Total Energy | -2555.329339 |
| Entropy | 3.059735D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2555.328395 |
| Standard InChI Key | InChIKey=YHVNJJWRTBALMR-SFHVURJKSA-N |
| Final Isomeric SMILES | CC(C)[C@H](NC1=N[S](=O)(=O)[C]2[CH][CH][CH][CH][C]12)C(=O)N3CCN(CC3)[S](=O)(=O)c4sccc4 |
| SMILES | CC([C@@H](C(=O)N1CCN(CC1)S(=O)(=O)C1=[CH][CH]=[CH]S1)[NH][C]1=NS(=O)(=O)[C]2[C]1[CH][CH][CH][CH]2)C |
| Gibbs energy | -2555.419621 |
| Thermal correction to Energy | 0.501973 |
| Thermal correction to Enthalpy | 0.502917 |
| Thermal correction to Gibbs energy | 0.41169 |
