GENERAL INFO

Title: 000211414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NS
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: -839.789081719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7101 -0.0212 -0.3005 0.7713

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6354 -77.8646 -81.9260 1.5765 -0.9499 -1.3549

JOB |

Energies

Energy Value Units
SCF Done: -839.789102695 Eh
Zero-point correction 0.183781 Eh
Thermal correction to Energy 0.194639 Eh
Thermal correction to Enthalpy 0.195583 Eh
Thermal correction to Gibbs Free Energy 0.146303 Eh
Sum of electronic and zero-point Energies -839.605321 Eh
Sum of electronic and thermal Energies -839.594464 Eh
Sum of electronic and thermal Enthalpies -839.593520 Eh
Sum of electronic and thermal Free Energies -839.642800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7127 0.0163 0.2944 0.7713

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2029 -77.4212 -82.1604 -2.4991 0.9909 -0.8682

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