| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)N1CCc2c(sc(c2C(=O)N)Nc3nc4ccc(cc4s3)SC)C1 |
| Molar mass | 448.06976 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.27711 |
| Number of basis functions | 487 |
| Zero Point Vibrational Energy | 0.406522 |
| InChI | InChI=1/C19H20N4O3S3/c1-3-26-19(25)23-7-6-11-14(9-23)28-17(15(11)16(20)24)22-18-21-12-5-4-10(27-2)8-13(12)29-18/h4-5,8H,3,6-7,9H2,1-2H3,(H2,20,24)(H,21,22)/f/h22H,20H2 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -2365.704178 |
| Input SMILES | CCOC(=O)N1CCc2c(C1)sc(c2C(=O)N)Nc1nc2c(s1)cc(cc2)SC |
| Number of orbitals | 487 |
| Number of virtual orbitals | 370 |
| Standard InChI | InChI=1S/C19H20N4O3S3/c1-3-26-19(25)23-7-6-11-14(9-23)28-17(15(11)16(20)24)22-18-21-12-5-4-10(27-2)8-13(12)29-18/h4-5,8H,3,6-7,9H2,1-2H3,(H2,20,24)(H,21,22) |
| Total Energy | -2365.677615 |
| Entropy | 2.971927D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2365.676671 |
| Standard InChI Key | InChIKey=MPPGZRKBLNPFLO-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCOC(=O)N1CCC2=C(C1)S[C](NC3=N[C]4[CH][CH][C]([CH][C]4S3)SC)[C]2C(N)=O |
| SMILES | CCOC(=O)N1CC[C]2=C(C1)S[C]([C]2C(=O)N)NC1=N[C]2[C]([CH][C]([CH][CH]2)SC)S1 |
| Gibbs energy | -2365.765279 |
| Thermal correction to Energy | 0.433086 |
| Thermal correction to Enthalpy | 0.43403 |
| Thermal correction to Gibbs energy | 0.345422 |
