GENERAL INFO

Title: 000079765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 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: -839.810752379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0480 0.5969 0.0000 1.2060

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6888 -77.6148 -81.5677 -0.6364 -0.0004 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -839.810728910 Eh
Zero-point correction 0.181740 Eh
Thermal correction to Energy 0.193542 Eh
Thermal correction to Enthalpy 0.194486 Eh
Thermal correction to Gibbs Free Energy 0.144129 Eh
Sum of electronic and zero-point Energies -839.628989 Eh
Sum of electronic and thermal Energies -839.617187 Eh
Sum of electronic and thermal Enthalpies -839.616243 Eh
Sum of electronic and thermal Free Energies -839.666600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0111 -0.6573 0.0000 1.2060

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3413 -77.8323 -81.5678 -0.2019 0.0004 0.0000

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