| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1n2c3c(c(=O)n(c(n3)SCc4cccnc4)c5ccccc5C)sc2=S |
| Molar mass | 488.07993 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.05779 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.431277 |
| InChI | InChI=1/C25H21N4OS3/c1-16-8-3-5-11-19(16)28-22-21(33-25(28)31)23(30)29(20-12-6-4-9-17(20)2)24(27-22)32-15-18-10-7-13-26-14-18/h3-14,31H,15H2,1-2H3 |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2443.147788 |
| Input SMILES | O=c1n(c(SCc2cccnc2)nc2c1sc(=S)n2c1ccccc1C)c1ccccc1C |
| Number of orbitals | 547 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C25H21N4OS3/c1-16-8-3-5-11-19(16)28-22-21(33-25(28)31)23(30)29(20-12-6-4-9-17(20)2)24(27-22)32-15-18-10-7-13-26-14-18/h3-14,31H,15H2,1-2H3 |
| Total Energy | -2443.12034 |
| Entropy | 3.042630D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2443.119396 |
| Standard InChI Key | InChIKey=YVSYOHAVCUIBNU-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][CH][C]1N2[C](S)S[C]3[C]2[N][C](SC[C]4[CH][CH][CH][N][CH]4)N([C]5[CH][CH][CH][CH][C]5C)C3=O |
| SMILES | O=[C]1[C]2[C]([N][C](N1[C]1[CH][CH][CH][CH][C]1C)SC[C]1[CH][CH][CH][N][CH]1)[N@]([C](S)S2)[C]1[CH][CH][CH][CH][C]1C |
| Gibbs energy | -2443.210112 |
| Thermal correction to Energy | 0.458724 |
| Thermal correction to Enthalpy | 0.459668 |
| Thermal correction to Gibbs energy | 0.368952 |
