| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)c1c2c(sc1NC(=O)CSc3nc([nH]n3)N/N=C/c4ccc(cc4)Cl)CCC2 |
| Molar mass | 504.08051 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.13643 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.44088 |
| InChI | InChI=1/C21H21ClN6O3S2/c1-2-31-19(30)17-14-4-3-5-15(14)33-18(17)24-16(29)11-32-21-25-20(27-28-21)26-23-10-12-6-8-13(22)9-7-12/h6-10H,2-5,11H2,1H3,(H,24,29)(H2,25,26,27,28)/b23-10+/f/h24,26-27H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -2612.776369 |
| Input SMILES | CCOC(=O)c1c(NC(=O)CSc2n[nH]c(n2)N/N=C/c2ccc(cc2)Cl)sc2c1CCC2 |
| Number of orbitals | 549 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C21H21ClN6O3S2/c1-2-31-19(30)17-14-4-3-5-15(14)33-18(17)24-16(29)11-32-21-25-20(27-28-21)26-23-10-12-6-8-13(22)9-7-12/h6-10H,2-5,11H2,1H3,(H,24,29)(H2,25,26,27,28)/b23-10+ |
| Total Energy | -2612.746007 |
| Entropy | 3.374845D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2612.745063 |
| Standard InChI Key | InChIKey=LIWYEBGCXBCLDY-AUEPDCJTSA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1[C](NC(=O)CS[C]2[N]N[C]([N]2)N\N=C\[C]3[CH][CH][C](Cl)[CH][CH]3)SC4=C1CCC4 |
| SMILES | CCOC(=O)[C]1[C](SC2=[C]1CCC2)NC(=O)CS[C]1[N]N[C]([N]1)N/N=C/[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -2612.845684 |
| Thermal correction to Energy | 0.471243 |
| Thermal correction to Enthalpy | 0.472187 |
| Thermal correction to Gibbs energy | 0.371565 |
