GENERAL INFO

Title: 000057212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -893.164893373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2001 2.3870 -1.2764 4.1913

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1600 -79.2519 -70.5455 5.4946 -3.6880 0.8565

JOB |

Energies

Energy Value Units
SCF Done: -893.164879488 Eh
Zero-point correction 0.183229 Eh
Thermal correction to Energy 0.197352 Eh
Thermal correction to Enthalpy 0.198296 Eh
Thermal correction to Gibbs Free Energy 0.138229 Eh
Sum of electronic and zero-point Energies -892.981650 Eh
Sum of electronic and thermal Energies -892.967527 Eh
Sum of electronic and thermal Enthalpies -892.966583 Eh
Sum of electronic and thermal Free Energies -893.026651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2155 -2.6855 -0.1246 4.1912

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0016 -78.8692 -71.4008 5.9665 1.3725 2.5640

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