| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[NH+](C)CCN(c1nc2c(cccc2s1)OC)C(=O)[C@H]3CCCN(C3)S(=O)(=O)c4cccs4 |
| Molar mass | 509.1351 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.78161 |
| Number of basis functions | 565 |
| Zero Point Vibrational Energy | 0.545632 |
| InChI | InChI=1/C22H29N4O4S3/c1-24(2)12-13-26(22-23-20-17(30-3)8-4-9-18(20)32-22)21(27)16-7-5-11-25(15-16)33(28,29)19-10-6-14-31-19/h4,6,8-10,14,16,24H,5,7,11-13,15H2,1-3H3/t16-/m0/s1 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2558.918175 |
| Input SMILES | COc1cccc2c1nc(s2)N(C(=O)[C@H]1CCCN(C1)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)12-13-26(22-23-20-17(30-3)8-4-9-18(20)32-22)21(27)16-7-5-11-25(15-16)33(28,29)19-10-6-14-31-19/h4,6,8-10,14,16,24H,5,7,11-13,15H2,1-3H3/t16-/m0/s1 |
| Total Energy | -2558.887791 |
| Entropy | 3.314003D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2558.886847 |
| Standard InChI Key | InChIKey=WKGQGTHWYWKMEP-INIZCTEOSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][C]2SC(=N[C]12)N(CC[NH](C)C)C(=O)[C@H]3CCCN(C3)[S](=O)(=O)c4sccc4 |
| SMILES | CO[C]1[CH][CH][CH][C]2[C]1N=C(S2)N(C(=O)[C@H]1CCCN(C1)S(=O)(=O)C1=[CH][CH]=[CH]S1)CC[NH](C)C |
| Gibbs energy | -2558.985654 |
| Thermal correction to Energy | 0.576016 |
| Thermal correction to Enthalpy | 0.57696 |
| Thermal correction to Gibbs energy | 0.478153 |
