GENERAL INFO

Title: 000079278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 1 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: -1028.21235598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7633 -0.8472 -5.0464 7.7071

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8727 -84.3611 -96.2033 -4.0692 -12.9247 -3.5227

JOB |

Energies

Energy Value Units
SCF Done: -1028.21233667 Eh
Zero-point correction 0.209105 Eh
Thermal correction to Energy 0.224848 Eh
Thermal correction to Enthalpy 0.225792 Eh
Thermal correction to Gibbs Free Energy 0.165638 Eh
Sum of electronic and zero-point Energies -1028.003232 Eh
Sum of electronic and thermal Energies -1027.987489 Eh
Sum of electronic and thermal Enthalpies -1027.986545 Eh
Sum of electronic and thermal Free Energies -1028.046699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9338 -0.1895 4.9153 7.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4838 -83.4195 -97.4307 1.9852 13.8545 -1.0017

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