| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(=O)[nH]c(n1)SCC(=O)Nc2ccccc2SC(F)F)CCC(=O)[O-] |
| Molar mass | 428.05503 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.28091 |
| Number of basis functions | 460 |
| Zero Point Vibrational Energy | 0.346084 |
| InChI | InChI=1/C17H16F2N3O4S2/c1-9-10(6-7-14(24)25)15(26)22-17(20-9)27-8-13(23)21-11-4-2-3-5-12(11)28-16(18)19/h2-5,16H,6-8H2,1H3,(H,21,23)(H,20,22,26)/f/h21-22H |
| Number of occupied orbitals | 111 |
| Energy at 0K | -2109.497578 |
| Input SMILES | O=C(Nc1ccccc1SC(F)F)CSc1nc(C)c(c(=O)[nH]1)CCC(=O)[O-] |
| Number of orbitals | 460 |
| Number of virtual orbitals | 349 |
| Standard InChI | InChI=1S/C17H16F2N3O4S2/c1-9-10(6-7-14(24)25)15(26)22-17(20-9)27-8-13(23)21-11-4-2-3-5-12(11)28-16(18)19/h2-5,16H,6-8H2,1H3,(H,21,23)(H,20,22,26) |
| Total Energy | -2109.471636 |
| Entropy | 3.047292D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2109.470692 |
| Standard InChI Key | InChIKey=XCBYRZLSAFSYOT-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC1=C(CCC([O])=O)C(=O)NC(=N1)SCC(=O)N[C]2[CH][CH][CH][CH][C]2SC(F)F |
| SMILES | O=C(N[C]1[CH][CH][CH][CH][C]1SC(F)F)CSc1nc(C)c(c(=O)[nH]1)CC[C]([O])=O |
| Gibbs energy | -2109.561547 |
| Thermal correction to Energy | 0.372025 |
| Thermal correction to Enthalpy | 0.372969 |
| Thermal correction to Gibbs energy | 0.282114 |
