GENERAL INFO

Title: 000293068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2O2S
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: -1160.57694567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8098 -6.6532 -4.1498 9.1989

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1384 -119.6702 -108.1349 9.8367 -0.0127 -11.5349

JOB |

Energies

Energy Value Units
SCF Done: -1160.57694733 Eh
Zero-point correction 0.243767 Eh
Thermal correction to Energy 0.261881 Eh
Thermal correction to Enthalpy 0.262826 Eh
Thermal correction to Gibbs Free Energy 0.193508 Eh
Sum of electronic and zero-point Energies -1160.333180 Eh
Sum of electronic and thermal Energies -1160.315066 Eh
Sum of electronic and thermal Enthalpies -1160.314122 Eh
Sum of electronic and thermal Free Energies -1160.383440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9387 -6.2488 -4.6021 9.1988

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9457 -116.0405 -109.8937 9.9833 0.2906 -11.6461

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