| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)C(=O)NNC(=S)NCc2ccc3c(c2)OCO3)NS(=O)(=O)c4cccs4 |
| Molar mass | 490.04394 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.33861 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.401169 |
| InChI | InChI=1/C20H19N4O5S3/c25-19(14-4-1-2-5-15(14)24-32(26,27)18-6-3-9-31-18)22-23-20(30)21-11-13-7-8-16-17(10-13)29-12-28-16/h1-10,21,23-24,30H,11-12H2,(H,22,25)/f/h22H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2551.968784 |
| Input SMILES | S=C(NNC(=O)c1ccccc1NS(=O)(=O)c1cccs1)NCc1ccc2c(c1)OCO2 |
| Number of orbitals | 528 |
| Number of virtual orbitals | 401 |
| Standard InChI | InChI=1S/C20H19N4O5S3/c25-19(14-4-1-2-5-15(14)24-32(26,27)18-6-3-9-31-18)22-23-20(30)21-11-13-7-8-16-17(10-13)29-12-28-16/h1-10,21,23-24,30H,11-12H2,(H,22,25) |
| Total Energy | -2551.942024 |
| Entropy | 3.027570D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2551.94108 |
| Standard InChI Key | InChIKey=NZTBBWIOJXAECE-UHFFFAOYSA-N |
| Final Isomeric SMILES | S[C](NC[C]1[CH][CH][C]2OCO[C]2[CH]1)NNC(=O)[C]3[CH][CH][CH][CH][C]3N[S](=O)(=O)c4sccc4 |
| SMILES | S[C]([NH]C[C]1[CH][CH][C]2[C]([CH]1)OCO2)NNC(=O)[C]1[CH][CH][CH][CH][C]1NS(=O)(=O)C1=[CH][CH]=[CH]S1 |
| Gibbs energy | -2552.031347 |
| Thermal correction to Energy | 0.427929 |
| Thermal correction to Enthalpy | 0.428874 |
| Thermal correction to Gibbs energy | 0.338607 |
