GENERAL INFO

Title: 000143957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 N 2 O 1 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: -856.012354140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9700 -0.2604 0.8203 3.0922

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6692 -68.2084 -73.3491 5.7821 -0.6212 1.2043

JOB |

Energies

Energy Value Units
SCF Done: -856.012306522 Eh
Zero-point correction 0.187644 Eh
Thermal correction to Energy 0.199411 Eh
Thermal correction to Enthalpy 0.200355 Eh
Thermal correction to Gibbs Free Energy 0.145771 Eh
Sum of electronic and zero-point Energies -855.824663 Eh
Sum of electronic and thermal Energies -855.812896 Eh
Sum of electronic and thermal Enthalpies -855.811951 Eh
Sum of electronic and thermal Free Energies -855.866535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0069 0.1034 0.7126 3.0919

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8585 -67.3527 -73.4358 2.0650 0.6747 0.1209

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