retrievium

CC[C@H](C)N(CC(=O)N1CCc2c(ccs2)[C@H]1c3ccc(cc3)Cl)C(=O)c4ccc(c(c4)[N+](=O)[O-])C

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	CC[C@H](C)N(CC(=O)N1CCc2c(ccs2)[C@H]1c3ccc(cc3)Cl)C(=O)c4ccc(c(c4)[N+](=O)[O-])C
mol_mass	525.14891
pressure	1
basis_set	6-31G(d)
homo_lumo	10.47657
basis_count	604
energy_zpve	0.550336
final_inchi	InChI=1/C27H28ClN3O4S/c1-4-18(3)30(27(33)20-6-5-17(2)23(15-20)31(34)35)16-25(32)29-13-11-24-22(12-14-36-24)26(29)19-7-9-21(28)10-8-19/h5-10,12,14-15,18,26H,4,11,13,16H2,1-3H3/t18-,26+/m0/s1
num_occ_orb	138
energy_at_0k	-2357.886635
input_smiles	CC[C@@H](N(C(=O)c1ccc(c(c1)[N+](=O)[O-])C)CC(=O)N1CCc2c([C@H]1c1ccc(cc1)Cl)ccs2)C
num_orbitals	604
num_virt_orb	466
final_std_inchi	InChI=1S/C27H28ClN3O4S/c1-4-18(3)30(27(33)20-6-5-17(2)23(15-20)31(34)35)16-25(32)29-13-11-24-22(12-14-36-24)26(29)19-7-9-21(28)10-8-19/h5-10,12,14-15,18,26H,4,11,13,16H2,1-3H3/t18-,26+/m0/s1
energy_thermochem	-2357.854817
entropy_thermochem	3.413886D-04
num_imaginary_freq	0
enthalpy_thermochem	-2357.853873
final_std_inchi_key	InChIKey=ACRGGCJPSDMIIJ-HFJWLAOPSA-N
final_isomeric_smiles	CC[C@H](C)N(CC(=O)N1CCc2sccc2[C@H]1[C]3[CH][CH][C](Cl)[CH][CH]3)C(=O)[C]4[CH][CH][C](C)[C]([CH]4)N([O])[O]
final_canonical_smiles	CC[C@@H](N(C(=O)[C]1[CH][CH][C]([C]([CH]1)[N]([O])[O])C)CC(=O)N1CCC2=[C]([CH]=CS2)[C@H]1[C]1[CH][CH][C]([CH][CH]1)Cl)C
gibbs_energy_thermochem	-2357.955658
thermal_correction_to_energy	0.582154
thermal_correction_to_enthalpy	0.583098
thermal_correction_to_gibbs_energy	0.481314