GENERAL INFO

Title: 000087241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 O 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: -991.113402032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7308 0.3071 -1.5588 4.9904

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6027 -78.1528 -99.2636 -1.3580 9.3410 6.5244

JOB |

Energies

Energy Value Units
SCF Done: -991.113386213 Eh
Zero-point correction 0.214011 Eh
Thermal correction to Energy 0.227027 Eh
Thermal correction to Enthalpy 0.227971 Eh
Thermal correction to Gibbs Free Energy 0.173932 Eh
Sum of electronic and zero-point Energies -990.899375 Eh
Sum of electronic and thermal Energies -990.886359 Eh
Sum of electronic and thermal Enthalpies -990.885415 Eh
Sum of electronic and thermal Free Energies -990.939454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7520 0.0100 -1.5239 4.9904

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6073 -76.2598 -100.7475 0.0269 -8.3869 0.0957

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