Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | c1ccc(cc1)[C@@H](C(=O)Nc2ccc(cc2Br)[N+](=O)[O-])NCCc3c[nH]c4c3cccc4 |
Molar mass | 492.0797 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 9.14894 |
Number of basis functions | 537 |
Zero Point Vibrational Energy | 0.446595 |
InChI | InChI=1/C24H21BrN4O3/c25-20-14-18(29(31)32)10-11-22(20)28-24(30)23(16-6-2-1-3-7-16)26-13-12-17-15-27-21-9-5-4-8-19(17)21/h1-11,14-15,23,26-27H,12-13H2,(H,28,30)/t23-/m0/s1/f/h28H |
Number of occupied orbitals | 126 |
Energy at 0K | -3932.795641 |
Input SMILES | O=C([C@H](c1ccccc1)NCCc1c[nH]c2c1cccc2)Nc1ccc(cc1Br)[N+](=O)[O-] |
Number of orbitals | 537 |
Number of virtual orbitals | 411 |
Standard InChI | InChI=1S/C24H21BrN4O3/c25-20-14-18(29(31)32)10-11-22(20)28-24(30)23(16-6-2-1-3-7-16)26-13-12-17-15-27-21-9-5-4-8-19(17)21/h1-11,14-15,23,26-27H,12-13H2,(H,28,30)/t23-/m0/s1 |
Total Energy | -3932.769464 |
Entropy | 3.046822D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -3932.76852 |
Standard InChI Key | InChIKey=QWEMDPHEGOJSJO-QHCPKHFHSA-N |
Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][C](NC(=O)[C@@H](NCCC2=CN[C]3[CH][CH][CH][CH][C]23)[C]4[CH][CH][CH][CH][CH]4)[C](Br)[CH]1 |
SMILES | O=C([C@H]([C]1[CH][CH][CH][CH][CH]1)NCC[C]1=CN[C]2[C]1[CH][CH][CH][CH]2)N[C]1[CH][CH][C]([CH][C]1Br)[N]([O])[O] |
Gibbs energy | -3932.859361 |
Thermal correction to Energy | 0.472772 |
Thermal correction to Enthalpy | 0.473716 |
Thermal correction to Gibbs energy | 0.382876 |