| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cc(cc(c1[O-])[N+](=O)[O-])/C=N/Nc2[nH]nc(n2)SCCC(=O)Nc3ccc(cc3)F |
| Molar mass | 474.09959 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.97859 |
| Number of basis functions | 533 |
| Zero Point Vibrational Energy | 0.391541 |
| InChI | InChI=1/C19H17FN7O5S/c1-32-15-9-11(8-14(17(15)29)27(30)31)10-21-24-18-23-19(26-25-18)33-7-6-16(28)22-13-4-2-12(20)3-5-13/h2-5,8-10H,6-7H2,1H3,(H,22,28)(H2,23,24,25,26)/f/h22,24-25H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1981.251912 |
| Input SMILES | COc1cc(/C=N/Nc2[nH]nc(n2)SCCC(=O)Nc2ccc(cc2)F)cc(c1[O-])[N+](=O)[O-] |
| Number of orbitals | 533 |
| Number of virtual orbitals | 410 |
| Standard InChI | InChI=1S/C19H17FN7O5S/c1-32-15-9-11(8-14(17(15)29)27(30)31)10-21-24-18-23-19(26-25-18)33-7-6-16(28)22-13-4-2-12(20)3-5-13/h2-5,8-10H,6-7H2,1H3,(H,22,28)(H2,23,24,25,26) |
| Total Energy | -1981.222355 |
| Entropy | 3.422237D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1981.221411 |
| Standard InChI Key | InChIKey=VFPPHXYXPRQJAT-UHFFFAOYSA-N |
| Final Isomeric SMILES | COC1=C[C]([CH][C](N([O])[O])C1=O)C=NN[C]2[N][C]([N]N2)SCCC(=O)N[C]3[CH][CH][C](F)[CH][CH]3 |
| SMILES | COC1=[CH][C]([CH]=N\N[C]2[N][C]([N]N2)SCCC(=O)N[C]2[CH][CH][C]([CH][CH]2)F)[CH][C]([C]1=O)[N]([O])[O] |
| Gibbs energy | -1981.323445 |
| Thermal correction to Energy | 0.421097 |
| Thermal correction to Enthalpy | 0.422041 |
| Thermal correction to Gibbs energy | 0.320007 |
