| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1cc2c(s1)ncnc2SCC(=O)Nc3ccc(c(c3)S(=O)(=O)N4CCOCC4)C |
| Molar mass | 492.09597 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.06569 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.473316 |
| InChI | InChI=1/C21H24N4O4S3/c1-3-16-11-17-20(22-13-23-21(17)31-16)30-12-19(26)24-15-5-4-14(2)18(10-15)32(27,28)25-6-8-29-9-7-25/h4-5,10-11,13H,3,6-9,12H2,1-2H3,(H,24,26)/f/h24H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2518.450172 |
| Input SMILES | CCc1sc2c(c1)c(ncn2)SCC(=O)Nc1ccc(c(c1)S(=O)(=O)N1CCOCC1)C |
| Number of orbitals | 540 |
| Number of virtual orbitals | 411 |
| Standard InChI | InChI=1S/C21H24N4O4S3/c1-3-16-11-17-20(22-13-23-21(17)31-16)30-12-19(26)24-15-5-4-14(2)18(10-15)32(27,28)25-6-8-29-9-7-25/h4-5,10-11,13H,3,6-9,12H2,1-2H3,(H,24,26) |
| Total Energy | -2518.421363 |
| Entropy | 3.210230D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2518.420418 |
| Standard InChI Key | InChIKey=FXDVTWCCHBCXHT-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCC1=C[C]2[C]([N][CH][N][C]2S1)SCC(=O)N[C]3[CH][CH][C](C)[C]([CH]3)[S]([O])(=O)N4CCOCC4 |
| SMILES | CCC1=[CH][C]2[C]([N][CH][N][C]2SCC(=O)N[C]2[CH][CH][C]([C]([CH]2)[S@@]([O])(=O)N2CCOCC2)C)S1 |
| Gibbs energy | -2518.516131 |
| Thermal correction to Energy | 0.502126 |
| Thermal correction to Enthalpy | 0.50307 |
| Thermal correction to Gibbs energy | 0.407357 |
