GENERAL INFO

Title: 000005333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -890.592681897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3991 -0.0017 -2.7522 6.9659

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1199 -69.2602 -78.2336 -0.0009 -12.1914 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -890.592691948 Eh
Zero-point correction 0.137635 Eh
Thermal correction to Energy 0.149354 Eh
Thermal correction to Enthalpy 0.150298 Eh
Thermal correction to Gibbs Free Energy 0.099071 Eh
Sum of electronic and zero-point Energies -890.455057 Eh
Sum of electronic and thermal Energies -890.443338 Eh
Sum of electronic and thermal Enthalpies -890.442394 Eh
Sum of electronic and thermal Free Energies -890.493621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3029 -0.0002 2.9660 6.9659

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0681 -69.2602 -79.2595 0.0004 -10.8651 -0.0001

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