GENERAL INFO

Title: 000150034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 2 O 2 S 1
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: -1004.89703182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1974 -2.8056 0.0149 4.2538

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5865 -88.5401 -91.5718 -10.6738 0.0419 0.0305

JOB |

Energies

Energy Value Units
SCF Done: -1004.89704080 Eh
Zero-point correction 0.155577 Eh
Thermal correction to Energy 0.166925 Eh
Thermal correction to Enthalpy 0.167869 Eh
Thermal correction to Gibbs Free Energy 0.116761 Eh
Sum of electronic and zero-point Energies -1004.741463 Eh
Sum of electronic and thermal Energies -1004.730116 Eh
Sum of electronic and thermal Enthalpies -1004.729172 Eh
Sum of electronic and thermal Free Energies -1004.780280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3967 2.5607 0.0165 4.2538

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7358 -89.1179 -91.5718 -9.5888 -0.0604 -0.0252

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