| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)cccc2CSc3nc4ccc(cc4s3)NC(=O)CSC(=S)N5CCCC5 |
| Molar mass | 509.0724 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.35058 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.468076 |
| InChI | InChI=1/C25H24N3OS4/c29-23(16-32-25(30)28-12-3-4-13-28)26-19-10-11-21-22(14-19)33-24(27-21)31-15-18-8-5-7-17-6-1-2-9-20(17)18/h1-2,5-11,14,30H,3-4,12-13,15-16H2,(H,26,29)/f/h26H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -2787.929009 |
| Input SMILES | O=C(Nc1ccc2c(c1)sc(n2)SCc1cccc2c1cccc2)CSC(=S)N1CCCC1 |
| Number of orbitals | 557 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C25H24N3OS4/c29-23(16-32-25(30)28-12-3-4-13-28)26-19-10-11-21-22(14-19)33-24(27-21)31-15-18-8-5-7-17-6-1-2-9-20(17)18/h1-2,5-11,14,30H,3-4,12-13,15-16H2,(H,26,29) |
| Total Energy | -2787.900729 |
| Entropy | 3.224451D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2787.899785 |
| Standard InChI Key | InChIKey=PPWVPQVCXOXKOM-UHFFFAOYSA-N |
| Final Isomeric SMILES | S[C](SCC(=O)N[C]1[CH][CH][C]2N=C(SCC3=CC=C[C]4C=CC=C[C]34)S[C]2[CH]1)N5CCCC5 |
| SMILES | O=C(N[C]1[CH][CH][C]2[C]([CH]1)SC(=N2)SC[C]1=[CH][CH]=[CH][C]2[C]1[CH]=[CH][CH]=[CH]2)CS[C]([N]1CCCC1)S |
| Gibbs energy | -2787.995922 |
| Thermal correction to Energy | 0.496355 |
| Thermal correction to Enthalpy | 0.4973 |
| Thermal correction to Gibbs energy | 0.401163 |
