| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c2ccccc2oc1C(=O)NNC(=O)NCc3ccccc3n4cccn4 |
| Molar mass | 389.14879 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.91141 |
| Number of basis functions | 473 |
| Zero Point Vibrational Energy | 0.406922 |
| InChI | InChI=1/C21H19N5O3/c1-14-16-8-3-5-10-18(16)29-19(14)20(27)24-25-21(28)22-13-15-7-2-4-9-17(15)26-12-6-11-23-26/h2-12H,13H2,1H3,(H,24,27)(H2,22,25,28)/f/h22,24-25H |
| Number of occupied orbitals | 102 |
| Energy at 0K | -1302.706939 |
| Input SMILES | O=C(NCc1ccccc1n1cccn1)NNC(=O)c1oc2c(c1C)cccc2 |
| Number of orbitals | 473 |
| Number of virtual orbitals | 371 |
| Standard InChI | InChI=1S/C21H19N5O3/c1-14-16-8-3-5-10-18(16)29-19(14)20(27)24-25-21(28)22-13-15-7-2-4-9-17(15)26-12-6-11-23-26/h2-12H,13H2,1H3,(H,24,27)(H2,22,25,28) |
| Total Energy | -1302.683492 |
| Entropy | 2.754251D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1302.682548 |
| Standard InChI Key | InChIKey=FVSRMUQGOZHECR-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC1=C(O[C]2[CH][CH][CH][CH][C]12)C(=O)NNC(=O)NC[C]3[CH][CH][CH][CH][C]3N4[CH][CH][CH][N]4 |
| SMILES | O=C(NC[C]1[CH][CH][CH][CH][C]1[N@]1[CH][CH][CH][N]1)NNC(=O)C1=[C]([C]2[C]([CH][CH][CH][CH]2)O1)C |
| Gibbs energy | -1302.764666 |
| Thermal correction to Energy | 0.430369 |
| Thermal correction to Enthalpy | 0.431314 |
| Thermal correction to Gibbs energy | 0.349196 |
