| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCn1c2c(=O)[nH]c(=O)n(c2nc1NNC3=c4cc(ccc4=[NH+]C3=O)Br)C |
| Molar mass | 446.05762 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.21613 |
| Number of basis functions | 469 |
| Zero Point Vibrational Energy | 0.373249 |
| InChI | InChI=1/C17H17BrN7O3/c1-3-6-25-12-13(24(2)17(28)21-15(12)27)20-16(25)23-22-11-9-7-8(18)4-5-10(9)19-14(11)26/h4-5,7,22H,3,6H2,1-2H3,(H,19,26)(H,20,23)(H,21,27,28)/f/h19,21,23H |
| Number of occupied orbitals | 113 |
| Energy at 0K | -3828.729163 |
| Input SMILES | CCCn1c(NNC2=c3cc(Br)ccc3=[NH+]C2=O)nc2c1c(=O)[nH]c(=O)n2C |
| Number of orbitals | 469 |
| Number of virtual orbitals | 356 |
| Standard InChI | InChI=1S/C17H17BrN7O3/c1-3-6-25-12-13(24(2)17(28)21-15(12)27)20-16(25)23-22-11-9-7-8(18)4-5-10(9)19-14(11)26/h4-5,7,22H,3,6H2,1-2H3,(H,19,26)(H,20,23)(H,21,27,28) |
| Total Energy | -3828.705133 |
| Entropy | 2.797753D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3828.704189 |
| Standard InChI Key | InChIKey=FNDDGMHRTLBRPE-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCN1[C]([N][C]2[C]1C(=O)NC(=O)N2C)NN[C]3[C]4[CH][C](Br)[CH][CH][C]4NC3=O |
| SMILES | CCC[N]1[C]([N][C]2[C]1C(=O)NC(=O)N2C)N[NH][C]1[C]2[CH][C]([CH][CH][C]2NC1=O)Br |
| Gibbs energy | -3828.787604 |
| Thermal correction to Energy | 0.397278 |
| Thermal correction to Enthalpy | 0.398222 |
| Thermal correction to Gibbs energy | 0.314807 |
