GENERAL INFO

Title: 000018466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 O 3 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: -1160.80734182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4391 4.6669 -1.1064 5.9018

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9655 -114.8373 -107.8717 20.1618 7.5972 2.7101

JOB |

Energies

Energy Value Units
SCF Done: -1160.80733047 Eh
Zero-point correction 0.258882 Eh
Thermal correction to Energy 0.277722 Eh
Thermal correction to Enthalpy 0.278666 Eh
Thermal correction to Gibbs Free Energy 0.208802 Eh
Sum of electronic and zero-point Energies -1160.548448 Eh
Sum of electronic and thermal Energies -1160.529608 Eh
Sum of electronic and thermal Enthalpies -1160.528664 Eh
Sum of electronic and thermal Free Energies -1160.598529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7593 4.0811 2.0118 5.9021

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1270 -110.2091 -110.1269 -22.1652 1.4105 -3.4424

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