| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(sc1C(=O)N)NC(=O)C[NH+](C)Cc2cn(nc2C)C)C(=O)OC |
| Molar mass | 394.1549 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.7563 |
| Number of basis functions | 457 |
| Zero Point Vibrational Energy | 0.450063 |
| InChI | InChI=1/C17H24N5O4S/c1-9-13(17(25)26-5)16(27-14(9)15(18)24)19-12(23)8-21(3)6-11-7-22(4)20-10(11)2/h7,21H,6,8H2,1-5H3,(H2,18,24)(H,19,23)/f/h19H,18H2 |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1626.311943 |
| Input SMILES | COC(=O)c1c(NC(=O)C[NH+](Cc2cn(nc2C)C)C)sc(c1C)C(=O)N |
| Number of orbitals | 457 |
| Number of virtual orbitals | 353 |
| Standard InChI | InChI=1S/C17H24N5O4S/c1-9-13(17(25)26-5)16(27-14(9)15(18)24)19-12(23)8-21(3)6-11-7-22(4)20-10(11)2/h7,21H,6,8H2,1-5H3,(H2,18,24)(H,19,23) |
| Total Energy | -1626.284666 |
| Entropy | 3.006540D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1626.283722 |
| Standard InChI Key | InChIKey=RQQJZOFHFKXUGJ-UHFFFAOYSA-N |
| Final Isomeric SMILES | COC(=O)[C]1[C](NC(=O)C[NH](C)C[C]2[CH]N(C)[N][C]2C)SC(=C1C)C(N)=O |
| SMILES | COC(=O)[C]1[C](SC(=[C]1C)C(=O)N)NC(=O)C[NH](C[C]1[CH][N]([N][C]1C)C)C |
| Gibbs energy | -1626.373362 |
| Thermal correction to Energy | 0.47734 |
| Thermal correction to Enthalpy | 0.478285 |
| Thermal correction to Gibbs energy | 0.388644 |
