GENERAL INFO

Title: 000081986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 2 O 3 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: -965.746784624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7914 -0.2328 1.1094 7.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7005 -70.2468 -84.2672 0.5893 8.1034 0.8354

JOB |

Energies

Energy Value Units
SCF Done: -965.746781408 Eh
Zero-point correction 0.141709 Eh
Thermal correction to Energy 0.154542 Eh
Thermal correction to Enthalpy 0.155486 Eh
Thermal correction to Gibbs Free Energy 0.102755 Eh
Sum of electronic and zero-point Energies -965.605072 Eh
Sum of electronic and thermal Energies -965.592240 Eh
Sum of electronic and thermal Enthalpies -965.591295 Eh
Sum of electronic and thermal Free Energies -965.644027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7580 0.3334 1.3008 7.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4165 -70.2661 -84.7702 0.1722 -7.6670 -0.8973

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