| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(c(c1)C)NC(=O)CSc2[nH]c(=O)c3c(n2)n(c(=S)s3)c4cccc(c4)OC)C |
| Molar mass | 498.08541 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.07303 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.451076 |
| InChI | InChI=1/C23H23N4O3S3/c1-12-8-13(2)18(14(3)9-12)24-17(28)11-32-22-25-20-19(21(29)26-22)33-23(31)27(20)15-6-5-7-16(10-15)30-4/h5-10,31H,11H2,1-4H3,(H,24,28)(H,25,26,29)/f/h24,26H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -2518.289647 |
| Input SMILES | COc1cccc(c1)n1c(=S)sc2c1nc(SCC(=O)Nc1c(C)cc(cc1C)C)[nH]c2=O |
| Number of orbitals | 551 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C23H23N4O3S3/c1-12-8-13(2)18(14(3)9-12)24-17(28)11-32-22-25-20-19(21(29)26-22)33-23(31)27(20)15-6-5-7-16(10-15)30-4/h5-10,31H,11H2,1-4H3,(H,24,28)(H,25,26,29) |
| Total Energy | -2518.258986 |
| Entropy | 3.416602D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2518.258041 |
| Standard InChI Key | InChIKey=XQIGLSSRPWJXQF-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][C]([CH]1)N2[C](S)S[C]3[C]2[N][C](NC3=O)SCC(=O)N[C]4[C](C)[CH][C](C)[CH][C]4C |
| SMILES | CO[C]1[CH][CH][CH][C]([CH]1)[N@]1[C](S)S[C]2[C]1[N][C](SCC(=O)N[C]1[C]([CH][C]([CH][C]1C)C)C)NC2=O |
| Gibbs energy | -2518.359907 |
| Thermal correction to Energy | 0.481737 |
| Thermal correction to Enthalpy | 0.482681 |
| Thermal correction to Gibbs energy | 0.380816 |
