GENERAL INFO

Title: 000028547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 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: -1046.56410463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0879 0.1989 -1.2638 1.6794

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8579 -109.2418 -93.5330 -11.5839 2.9316 1.5591

JOB |

Energies

Energy Value Units
SCF Done: -1046.56414884 Eh
Zero-point correction 0.227456 Eh
Thermal correction to Energy 0.243468 Eh
Thermal correction to Enthalpy 0.244412 Eh
Thermal correction to Gibbs Free Energy 0.183355 Eh
Sum of electronic and zero-point Energies -1046.336693 Eh
Sum of electronic and thermal Energies -1046.320681 Eh
Sum of electronic and thermal Enthalpies -1046.319737 Eh
Sum of electronic and thermal Free Energies -1046.380794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0374 -0.0616 -1.3195 1.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0502 -108.0285 -94.2299 -12.4334 -2.9962 -3.1829

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