| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c2c(o1)ncn(c2=O)CC(=O)NC(=O)NC[C@H]3COc4ccccc4O3)C(=O)[O-] |
| Molar mass | 441.10464 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.96147 |
| Number of basis functions | 514 |
| Zero Point Vibrational Energy | 0.397288 |
| InChI | InChI=1/C20H17N4O8/c1-10-15(19(27)28)16-17(31-10)22-9-24(18(16)26)7-14(25)23-20(29)21-6-11-8-30-12-4-2-3-5-13(12)32-11/h2-5,9,11H,6-8H2,1H3,(H2,21,23,25,29)/t11-/m0/s1/f/h21,23H |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1583.669291 |
| Input SMILES | O=C(NC(=O)Cn1cnc2c(c1=O)c(C(=O)[O-])c(o2)C)NC[C@H]1COc2c(O1)cccc2 |
| Number of orbitals | 514 |
| Number of virtual orbitals | 399 |
| Standard InChI | InChI=1S/C20H17N4O8/c1-10-15(19(27)28)16-17(31-10)22-9-24(18(16)26)7-14(25)23-20(29)21-6-11-8-30-12-4-2-3-5-13(12)32-11/h2-5,9,11H,6-8H2,1H3,(H2,21,23,25,29)/t11-/m0/s1 |
| Total Energy | -1583.644013 |
| Entropy | 2.820527D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1583.643069 |
| Standard InChI Key | InChIKey=UOANPGRWRBEEJL-NSHDSACASA-N |
| Final Isomeric SMILES | CC1=C([C]([O])[O])[C]2[C](O1)N=CN(CC(=O)NC(=O)NC[C@H]3CO[C]4[CH][CH][CH][CH][C]4O3)C2=O |
| SMILES | O=C(N[C]([NH]C[C@H]1CO[C]2[C]([CH][CH][CH][CH]2)O1)=O)CN1C=[N][C]2[C]([C](=C(O2)C)[C]([O])[O])C1=O |
| Gibbs energy | -1583.727163 |
| Thermal correction to Energy | 0.422565 |
| Thermal correction to Enthalpy | 0.42351 |
| Thermal correction to Gibbs energy | 0.339415 |
