| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)CCCN2c3c(c(ncn3)NNC(=O)c4ccccc4Cl)N |
| Molar mass | 394.13089 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.98188 |
| Number of basis functions | 462 |
| Zero Point Vibrational Energy | 0.401006 |
| InChI | InChI=1/C20H19ClN6O/c21-15-9-3-2-8-14(15)20(28)26-25-18-17(22)19(24-12-23-18)27-11-5-7-13-6-1-4-10-16(13)27/h1-4,6,8-10,12H,5,7,11,22H2,(H,26,28)(H,23,24,25)/f/h25-26H |
| Number of occupied orbitals | 103 |
| Energy at 0K | -1629.062934 |
| Input SMILES | O=C(c1ccccc1Cl)NNc1ncnc(c1N)N1CCCc2c1cccc2 |
| Number of orbitals | 462 |
| Number of virtual orbitals | 359 |
| Standard InChI | InChI=1S/C20H19ClN6O/c21-15-9-3-2-8-14(15)20(28)26-25-18-17(22)19(24-12-23-18)27-11-5-7-13-6-1-4-10-16(13)27/h1-4,6,8-10,12H,5,7,11,22H2,(H,26,28)(H,23,24,25) |
| Total Energy | -1629.040721 |
| Entropy | 2.615831D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1629.039777 |
| Standard InChI Key | InChIKey=OUEFBDZBTZTIAD-UHFFFAOYSA-N |
| Final Isomeric SMILES | N[C]1[C]([N][CH][N][C]1N2CCC[C]3[CH][CH][CH][CH][C]23)NNC(=O)[C]4[CH][CH][CH][CH][C]4Cl |
| SMILES | O=C([C]1[CH][CH][CH][CH][C]1Cl)NN[C]1[N][CH][N][C]([C]1N)[N@]1CCC[C]2[C]1[CH][CH][CH][CH]2 |
| Gibbs energy | -1629.117768 |
| Thermal correction to Energy | 0.423219 |
| Thermal correction to Enthalpy | 0.424163 |
| Thermal correction to Gibbs energy | 0.346173 |
