GENERAL INFO

Title: 000148442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -1199.00174474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2568 -2.1597 -2.0886 3.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5390 -79.7302 -109.2607 -4.1124 5.8722 2.9933

JOB |

Energies

Energy Value Units
SCF Done: -1199.00174130 Eh
Zero-point correction 0.265065 Eh
Thermal correction to Energy 0.285153 Eh
Thermal correction to Enthalpy 0.286097 Eh
Thermal correction to Gibbs Free Energy 0.212084 Eh
Sum of electronic and zero-point Energies -1198.736676 Eh
Sum of electronic and thermal Energies -1198.716588 Eh
Sum of electronic and thermal Enthalpies -1198.715644 Eh
Sum of electronic and thermal Free Energies -1198.789658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1344 -2.1521 -2.1083 3.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9722 -81.3233 -109.1275 -8.2012 5.3015 4.2713

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