GENERAL INFO

Title: 000078263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -953.242132703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6075 -0.4151 0.0088 0.7358

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5865 -74.0662 -87.6100 -4.4245 0.1658 -1.4617

JOB |

Energies

Energy Value Units
SCF Done: -953.242116374 Eh
Zero-point correction 0.206608 Eh
Thermal correction to Energy 0.221174 Eh
Thermal correction to Enthalpy 0.222119 Eh
Thermal correction to Gibbs Free Energy 0.164185 Eh
Sum of electronic and zero-point Energies -953.035509 Eh
Sum of electronic and thermal Energies -953.020942 Eh
Sum of electronic and thermal Enthalpies -953.019998 Eh
Sum of electronic and thermal Free Energies -953.077931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5963 -0.4313 -0.0033 0.7359

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5301 -74.1956 -87.7104 4.5452 -0.3460 0.7071

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