GENERAL INFO

Title: 000074368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -929.834659429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3129 3.1471 -3.7681 9.6544

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0416 -77.9320 -79.4380 7.1370 -7.9145 3.3933

JOB |

Energies

Energy Value Units
SCF Done: -929.834647289 Eh
Zero-point correction 0.165322 Eh
Thermal correction to Energy 0.178402 Eh
Thermal correction to Enthalpy 0.179346 Eh
Thermal correction to Gibbs Free Energy 0.125580 Eh
Sum of electronic and zero-point Energies -929.669325 Eh
Sum of electronic and thermal Energies -929.656246 Eh
Sum of electronic and thermal Enthalpies -929.655302 Eh
Sum of electronic and thermal Free Energies -929.709067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1602 -3.0646 4.1503 9.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7853 -77.7838 -80.3558 -5.6137 7.3647 3.6290

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