GENERAL INFO

Title: 000067034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 4 O 7 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2234.96455034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1822 -1.6390 -2.5511 5.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8528 -209.4517 -201.6157 -29.5829 3.4259 5.6618

JOB |

Energies

Energy Value Units
SCF Done: -2234.96456627 Eh
Zero-point correction 0.322938 Eh
Thermal correction to Energy 0.353806 Eh
Thermal correction to Enthalpy 0.354750 Eh
Thermal correction to Gibbs Free Energy 0.259954 Eh
Sum of electronic and zero-point Energies -2234.641629 Eh
Sum of electronic and thermal Energies -2234.610760 Eh
Sum of electronic and thermal Enthalpies -2234.609816 Eh
Sum of electronic and thermal Free Energies -2234.704612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8027 -2.0362 2.8437 5.1666

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0416 -198.6211 -201.0472 39.7213 -0.7544 -5.8911

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