| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COC1=C[C@@H]2C[NH+]3[C@@H](C[C@@H]2C=C1I)CO[P@@](=O)(N3)[O-] |
| Molar mass | 397.98517 |
| Pressure | 1 |
| Basis set | 3-21G |
| HOMO-LUMO gap | 11.40529 |
| Number of basis functions | 231 |
| Zero Point Vibrational Energy | 0.300071 |
| InChI | InChI=1/C11H16IN2O4P/c1-17-11-4-8-5-14-9(2-7(8)3-10(11)12)6-18-19(15,16)13-14/h3-4,7-9,14H,2,5-6H2,1H3,(H,13,15)/t7-,8-,9+,19?/m1/s1/f/h13H/t7-,8-,9+ |
| Number of occupied orbitals | 98 |
| Energy at 0K | -8056.030361 |
| Input SMILES | [O-][P@]1(=O)N[NH+]2C[C@H]3C=C(OC)C(=C[C@H]3C[C@H]2CO1)I |
| Number of orbitals | 231 |
| Number of virtual orbitals | 133 |
| Standard InChI | InChI=1S/C11H16IN2O4P/c1-17-11-4-8-5-14-9(2-7(8)3-10(11)12)6-18-19(15,16)13-14/h3-4,7-9,14H,2,5-6H2,1H3,(H,13,15)/t7-,8-,9+,19?/m1/s1 |
| Total Energy | -8056.014048 |
| Entropy | 2.103975D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -8056.013103 |
| Standard InChI Key | InChIKey=FTRKBYQKXVVDTE-OCRDWSCQSA-N |
| Final Isomeric SMILES | COC1=C[C@@H]2C[NH]3N[P]([O])([O])OC[C@@H]3C[C@@H]2C=C1I |
| SMILES | COC1=C[C@@H]2C[N@H]3N[P]([O])([O])OC[C@@H]3C[C@@H]2C=C1I |
| Gibbs energy | -8056.075833 |
| Thermal correction to Energy | 0.316384 |
| Thermal correction to Enthalpy | 0.317328 |
| Thermal correction to Gibbs energy | 0.254599 |
