| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1Cc2c(sc(c2C(=O)N)Nc3c(c(nc(n3)NCCCN4CCOCC4)N)[N+](=O)[O-])C1 |
| Molar mass | 462.17977 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.69562 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.50844 |
| InChI | InChI=1/C19H26N8O4S/c20-15-14(27(29)30)17(24-18-13(16(21)28)11-3-1-4-12(11)32-18)25-19(23-15)22-5-2-6-26-7-9-31-10-8-26/h1-10H2,(H2,21,28)(H4,20,22,23,24,25)/f/h22,24H,20-21H2 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1866.588659 |
| Input SMILES | NC(=O)c1c(sc2c1CCC2)Nc1nc(NCCCN2CCOCC2)nc(c1[N+](=O)[O-])N |
| Number of orbitals | 536 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C19H26N8O4S/c20-15-14(27(29)30)17(24-18-13(16(21)28)11-3-1-4-12(11)32-18)25-19(23-15)22-5-2-6-26-7-9-31-10-8-26/h1-10H2,(H2,21,28)(H4,20,22,23,24,25) |
| Total Energy | -1866.559696 |
| Entropy | 3.235553D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1866.558752 |
| Standard InChI Key | InChIKey=FNXXHYZEHNSHJP-UHFFFAOYSA-N |
| Final Isomeric SMILES | N[C]1[N][C]([N][C](Nc2sc3CCCc3c2C(N)=O)[C]1N([O])[O])NCCCN4CCOCC4 |
| SMILES | NC(=O)[C]1=[C](SC2=[C]1CCC2)N[C]1[N][C]([NH]CCCN2CCOCC2)[N][C]([C]1[N]([O])[O])[NH2] |
| Gibbs energy | -1866.65522 |
| Thermal correction to Energy | 0.537402 |
| Thermal correction to Enthalpy | 0.538346 |
| Thermal correction to Gibbs energy | 0.441878 |
