GENERAL INFO

Title: 000068132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40641
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: -929.990549151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2493 -3.7787 2.8219 4.8788

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0815 -79.2477 -86.1036 -3.5582 4.2114 2.2667

JOB |

Energies

Energy Value Units
SCF Done: -929.990530631 Eh
Zero-point correction 0.166416 Eh
Thermal correction to Energy 0.179546 Eh
Thermal correction to Enthalpy 0.180490 Eh
Thermal correction to Gibbs Free Energy 0.125140 Eh
Sum of electronic and zero-point Energies -929.824114 Eh
Sum of electronic and thermal Energies -929.810985 Eh
Sum of electronic and thermal Enthalpies -929.810040 Eh
Sum of electronic and thermal Free Energies -929.865391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8039 4.4678 0.7666 4.8788

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3763 -79.4957 -80.2120 6.6066 2.6698 3.1578

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