GENERAL INFO

Title: 000185191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2 O 2 S 2
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: -1521.85681508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1257 2.9356 0.9131 4.3842

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9077 -123.7141 -126.5279 -9.3697 -5.4563 2.6887

JOB |

Energies

Energy Value Units
SCF Done: -1521.85679079 Eh
Zero-point correction 0.263510 Eh
Thermal correction to Energy 0.282701 Eh
Thermal correction to Enthalpy 0.283645 Eh
Thermal correction to Gibbs Free Energy 0.213363 Eh
Sum of electronic and zero-point Energies -1521.593281 Eh
Sum of electronic and thermal Energies -1521.574090 Eh
Sum of electronic and thermal Enthalpies -1521.573146 Eh
Sum of electronic and thermal Free Energies -1521.643428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1000 -1.8464 -2.4901 4.3840

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8521 -127.5234 -123.7282 8.0928 8.2245 1.9540

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