GENERAL INFO

Title: 000039704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 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: -1182.97369406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9773 -2.9481 0.9758 3.6815

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4721 -103.3161 -117.2729 -2.9800 -0.6261 0.8240

JOB |

Energies

Energy Value Units
SCF Done: -1182.97365012 Eh
Zero-point correction 0.276128 Eh
Thermal correction to Energy 0.294679 Eh
Thermal correction to Enthalpy 0.295623 Eh
Thermal correction to Gibbs Free Energy 0.228821 Eh
Sum of electronic and zero-point Energies -1182.697522 Eh
Sum of electronic and thermal Energies -1182.678971 Eh
Sum of electronic and thermal Enthalpies -1182.678027 Eh
Sum of electronic and thermal Free Energies -1182.744829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8129 -2.9521 -1.2461 3.6816

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0771 -104.1061 -117.3194 2.0189 -1.3672 -0.0432

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