GENERAL INFO

Title: 000277892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O2S
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: -1046.35362053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8543 -4.8614 2.0363 5.5873

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1665 -104.5192 -97.6439 -11.6457 -0.9442 6.1283

JOB |

Energies

Energy Value Units
SCF Done: -1046.35367069 Eh
Zero-point correction 0.223944 Eh
Thermal correction to Energy 0.240737 Eh
Thermal correction to Enthalpy 0.241681 Eh
Thermal correction to Gibbs Free Energy 0.177255 Eh
Sum of electronic and zero-point Energies -1046.129727 Eh
Sum of electronic and thermal Energies -1046.112934 Eh
Sum of electronic and thermal Enthalpies -1046.111990 Eh
Sum of electronic and thermal Free Energies -1046.176416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1629 4.5663 -2.3848 5.5871

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5871 -101.4091 -98.8601 13.2019 -1.2446 6.1545

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