| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[NH+](C)CCN(c1nc2c(cccc2s1)OC)C(=O)C3CCN(CC3)S(=O)(=O)c4cccs4 |
| Molar mass | 509.1351 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.73317 |
| Number of basis functions | 565 |
| Zero Point Vibrational Energy | 0.54578 |
| InChI | InChI=1/C22H29N4O4S3/c1-24(2)13-14-26(22-23-20-17(30-3)6-4-7-18(20)32-22)21(27)16-9-11-25(12-10-16)33(28,29)19-8-5-15-31-19/h4-8,15-16,24H,9-14H2,1-3H3 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2558.934679 |
| Input SMILES | COc1cccc2c1nc(s2)N(C(=O)C1CCN(CC1)S(=O)(=O)c1cccs1)CC[NH+](C)C |
| Number of orbitals | 565 |
| Number of virtual orbitals | 431 |
| Standard InChI | InChI=1S/C22H29N4O4S3/c1-24(2)13-14-26(22-23-20-17(30-3)6-4-7-18(20)32-22)21(27)16-9-11-25(12-10-16)33(28,29)19-8-5-15-31-19/h4-8,15-16,24H,9-14H2,1-3H3 |
| Total Energy | -2558.904552 |
| Entropy | 3.280932D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2558.903608 |
| Standard InChI Key | InChIKey=WKKGJVAZBOXKGN-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][C]2SC(=N[C]12)N(CC[NH](C)C)[C]([O])C3CCN(CC3)[S](=O)(=O)c4sccc4 |
| SMILES | CO[C]1[CH][CH][CH][C]2[C]1N=C(S2)N([C]([O])[C@@H]1CCN(CC1)S(=O)(=O)C1=[CH][CH]=[CH]S1)CC[NH](C)C |
| Gibbs energy | -2559.001429 |
| Thermal correction to Energy | 0.575906 |
| Thermal correction to Enthalpy | 0.57685 |
| Thermal correction to Gibbs energy | 0.479029 |
