| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1NS(=O)(=O)c2ccc(cc2)NC(=O)CCSc3nc([nH]n3)N/N=C(\C)/CC(C)C |
| Molar mass | 529.19298 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.29944 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.581944 |
| InChI | InChI=1/C24H35N7O3S2/c1-16(2)15-18(4)27-28-23-26-24(30-29-23)35-14-13-22(32)25-19-9-11-20(12-10-19)36(33,34)31-21-8-6-5-7-17(21)3/h5-12,16,23-24,26,28-31H,13-15H2,1-4H3,(H,25,32)/b27-18+/t23-,24+/m0/s1/f/h25H |
| Number of occupied orbitals | 140 |
| Energy at 0K | -2326.959534 |
| Input SMILES | CC(C/C(=N/Nc1[nH]nc(n1)SCCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C)/C)C |
| Number of orbitals | 610 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C24H35N7O3S2/c1-16(2)15-18(4)27-28-23-26-24(30-29-23)35-14-13-22(32)25-19-9-11-20(12-10-19)36(33,34)31-21-8-6-5-7-17(21)3/h5-12,16,23-24,26,28-31H,13-15H2,1-4H3,(H,25,32)/b27-18+/t23-,24+/m0/s1 |
| Total Energy | -2326.92446 |
| Entropy | 3.779876D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2326.923516 |
| Standard InChI Key | InChIKey=JGMIBALHJDRHSA-JHQYQDIRSA-N |
| Final Isomeric SMILES | CC(C)C\C(C)=N\N[C@H]1NN[C@@H](N1)SCCC(=O)Nc2ccc(cc2)[S](=O)(=O)Nc3ccccc3C |
| SMILES | CC(C/C(=N/N[C@H]1NN[C@@H](N1)SCCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C)/C)C |
| Gibbs energy | -2327.036213 |
| Thermal correction to Energy | 0.617019 |
| Thermal correction to Enthalpy | 0.617963 |
| Thermal correction to Gibbs energy | 0.505265 |
