GENERAL INFO

Title: 000200940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 2 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: -1011.62923174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7657 -0.7691 0.6106 1.2453

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5709 -94.3750 -109.1107 2.7882 1.9173 0.3672

JOB |

Energies

Energy Value Units
SCF Done: -1011.62923306 Eh
Zero-point correction 0.259935 Eh
Thermal correction to Energy 0.275828 Eh
Thermal correction to Enthalpy 0.276772 Eh
Thermal correction to Gibbs Free Energy 0.216800 Eh
Sum of electronic and zero-point Energies -1011.369298 Eh
Sum of electronic and thermal Energies -1011.353405 Eh
Sum of electronic and thermal Enthalpies -1011.352461 Eh
Sum of electronic and thermal Free Energies -1011.412433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7704 -0.7202 0.6621 1.2452

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1735 -94.3425 -108.9786 3.2513 1.9800 -0.2952

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