| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1c(nc2c1c(=O)n(c(=O)n2CCCOP(=O)([O-])[O-])CC#C)/C=C/c3cccc(c3)OC |
| Molar mass | 472.11479 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.54076 |
| Number of basis functions | 541 |
| Zero Point Vibrational Energy | 0.441075 |
| InChI | InChI=1/C21H21N4O7P/c1-4-11-25-20(26)18-19(24(21(25)27)12-6-13-32-33(28,29)30)22-17(23(18)2)10-9-15-7-5-8-16(14-15)31-3/h1,5,7-10,14H,6,11-13H2,2-3H3 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1889.552093 |
| Input SMILES | C#CCn1c(=O)n(CCCOP(=O)([O-])[O-])c2c(c1=O)n(C)c(n2)/C=C/c1cccc(c1)OC |
| Number of orbitals | 541 |
| Number of virtual orbitals | 417 |
| Standard InChI | InChI=1S/C21H21N4O7P/c1-4-11-25-20(26)18-19(24(21(25)27)12-6-13-32-33(28,29)30)22-17(23(18)2)10-9-15-7-5-8-16(14-15)31-3/h1,5,7-10,14H,6,11-13H2,2-3H3 |
| Total Energy | -1889.522623 |
| Entropy | 3.183331D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1889.521679 |
| Standard InChI Key | InChIKey=WTWMUTLIBXVYBG-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][C]([CH]1)C=C[C]2[N][C]3[C](N2C)C(=O)N(CC#C)C(=O)N3CCCO[P]([O])([O])[O] |
| SMILES | C#CCN1C(=O)N(CCCO[P]([O])([O])[O])[C]2[C]([C]1=O)[N]([C]([N]2)[CH]=C\[C]1[CH][CH][CH][C]([CH]1)OC)C |
| Gibbs energy | -1889.61659 |
| Thermal correction to Energy | 0.470544 |
| Thermal correction to Enthalpy | 0.471489 |
| Thermal correction to Gibbs energy | 0.376577 |
