| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cc(c1)NC(=O)CSc2nc3c(c4c(s3)CCCC4)c(=O)n2Cc5ccco5)C#N |
| Molar mass | 476.09768 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.35902 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.436119 |
| InChI | InChI=1/C24H20N4O3S2/c25-12-15-5-3-6-16(11-15)26-20(29)14-32-24-27-22-21(18-8-1-2-9-19(18)33-22)23(30)28(24)13-17-7-4-10-31-17/h3-7,10-11H,1-2,8-9,13-14H2,(H,26,29)/f/h26H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2157.475169 |
| Input SMILES | N#Cc1cccc(c1)NC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCCC3 |
| Number of orbitals | 543 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C24H20N4O3S2/c25-12-15-5-3-6-16(11-15)26-20(29)14-32-24-27-22-21(18-8-1-2-9-19(18)33-22)23(30)28(24)13-17-7-4-10-31-17/h3-7,10-11H,1-2,8-9,13-14H2,(H,26,29) |
| Total Energy | -2157.447961 |
| Entropy | 3.087339D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2157.447017 |
| Standard InChI Key | InChIKey=UHPDKBHJCLDGRU-UHFFFAOYSA-N |
| Final Isomeric SMILES | O=C(CS[C]1[N][C]2SC3=C(CCCC3)[C]2C(=O)N1Cc4occc4)N[C]5[CH][CH][CH][C]([CH]5)C#N |
| SMILES | N#C[C]1[CH][CH][CH][C]([CH]1)NC(=O)CS[C]1[N][C]2SC3=[C]([C]2C(=O)N1CC1=[CH][CH]=CO1)CCCC3 |
| Gibbs energy | -2157.539066 |
| Thermal correction to Energy | 0.463327 |
| Thermal correction to Enthalpy | 0.464271 |
| Thermal correction to Gibbs energy | 0.372222 |
