| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)c1c(c(c([nH]1)C)C(=O)CSc2nnc(s2)Nc3cccc(c3)NC(=O)C)C |
| Molar mass | 473.11915 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.09807 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.458873 |
| InChI | InChI=1/C21H23N5O4S2/c1-5-30-19(29)18-11(2)17(12(3)22-18)16(28)10-31-21-26-25-20(32-21)24-15-8-6-7-14(9-15)23-13(4)27/h6-9,22H,5,10H2,1-4H3,(H,23,27)(H,24,25)/f/h23-24H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2174.899895 |
| Input SMILES | CCOC(=O)c1[nH]c(c(c1C)C(=O)CSc1nnc(s1)Nc1cccc(c1)NC(=O)C)C |
| Number of orbitals | 534 |
| Number of virtual orbitals | 410 |
| Standard InChI | InChI=1S/C21H23N5O4S2/c1-5-30-19(29)18-11(2)17(12(3)22-18)16(28)10-31-21-26-25-20(32-21)24-15-8-6-7-14(9-15)23-13(4)27/h6-9,22H,5,10H2,1-4H3,(H,23,27)(H,24,25) |
| Total Energy | -2174.869574 |
| Entropy | 3.342713D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -2174.86863 |
| Standard InChI Key | InChIKey=AIMNBOBNAWNYGD-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCOC(=O)C1=C(C)[C]([C](C)N1)C(=O)CSC2=N[N][C](N[C]3[CH][CH][CH][C]([CH]3)NC(C)=O)S2 |
| SMILES | CCOC(=O)C1=[C]([C]([C]([NH]1)C)C(=O)CSC1=N[N][C](S1)N[C]1[CH][CH][CH][C]([CH]1)NC(=O)C)C |
| Gibbs energy | -2174.968293 |
| Thermal correction to Energy | 0.489194 |
| Thermal correction to Enthalpy | 0.490138 |
| Thermal correction to Gibbs energy | 0.390475 |
