GENERAL INFO

Title: 000057408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 1 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: -878.061802501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1724 -1.4254 0.1024 2.6002

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3938 -68.3587 -77.7389 5.4813 -1.1640 2.6528

JOB |

Energies

Energy Value Units
SCF Done: -878.061821897 Eh
Zero-point correction 0.203325 Eh
Thermal correction to Energy 0.216544 Eh
Thermal correction to Enthalpy 0.217488 Eh
Thermal correction to Gibbs Free Energy 0.161973 Eh
Sum of electronic and zero-point Energies -877.858497 Eh
Sum of electronic and thermal Energies -877.845278 Eh
Sum of electronic and thermal Enthalpies -877.844334 Eh
Sum of electronic and thermal Free Energies -877.899849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5251 -0.5372 0.3113 2.6003

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0975 -72.3907 -79.6514 8.7525 -4.3518 0.5661

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