GENERAL INFO

Title: 000280415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O2S
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: -1277.09471443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1061 -4.0002 4.3617 6.6838

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7930 -131.6615 -132.9248 10.4761 -11.9246 13.7124

JOB |

Energies

Energy Value Units
SCF Done: -1277.09462660 Eh
Zero-point correction 0.301624 Eh
Thermal correction to Energy 0.323971 Eh
Thermal correction to Enthalpy 0.324915 Eh
Thermal correction to Gibbs Free Energy 0.245725 Eh
Sum of electronic and zero-point Energies -1276.793003 Eh
Sum of electronic and thermal Energies -1276.770656 Eh
Sum of electronic and thermal Enthalpies -1276.769711 Eh
Sum of electronic and thermal Free Energies -1276.848901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3807 -4.7934 -3.2048 6.6840

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4582 -136.5864 -126.4463 -13.1094 -9.1485 -11.8915

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