| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=N#N |
| Molar mass | 267.09675 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.62217 |
| Number of basis functions | 311 |
| Zero Point Vibrational Energy | 0.26935 |
| InChI | InChI=1/C10H15N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H2,11,13)(H,12,17,18)/t6-,7+,8+/m0/s1/f/h12H,11H2 |
| Number of occupied orbitals | 70 |
| Energy at 0K | -957.625463 |
| Input SMILES | OC[C@H]1O[C@H](C[C@@H]1N=N#N)n1cc(C)c(=O)[nH]c1=O |
| Number of orbitals | 311 |
| Number of virtual orbitals | 241 |
| Standard InChI | InChI=1S/C10H15N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H2,11,13)(H,12,17,18)/t6-,7+,8+/m0/s1 |
| Total Energy | -957.608695 |
| Entropy | 2.164347D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -957.607751 |
| Standard InChI Key | InChIKey=SKTNPLZNJYLKAP-XLPZGREQSA-N |
| Final Isomeric SMILES | CC1=CN([C@H]2C[C@H]([N][N]N)[C@@H](CO)O2)C(=O)NC1=O |
| SMILES | OC[C@H]1O[C@H](C[C@@H]1[N][N]N)n1cc(C)c(=O)[nH]c1=O |
| Gibbs energy | -957.672281 |
| Thermal correction to Energy | 0.286119 |
| Thermal correction to Enthalpy | 0.287063 |
| Thermal correction to Gibbs energy | 0.222532 |
