GENERAL INFO

Title: 000065473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -1006.14468900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2299 -2.6139 -2.8721 4.4781

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1155 -84.9757 -84.0216 -10.4699 16.9517 2.8389

JOB |

Energies

Energy Value Units
SCF Done: -1006.14467081 Eh
Zero-point correction 0.181235 Eh
Thermal correction to Energy 0.194390 Eh
Thermal correction to Enthalpy 0.195334 Eh
Thermal correction to Gibbs Free Energy 0.140136 Eh
Sum of electronic and zero-point Energies -1005.963436 Eh
Sum of electronic and thermal Energies -1005.950281 Eh
Sum of electronic and thermal Enthalpies -1005.949336 Eh
Sum of electronic and thermal Free Energies -1006.004535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1186 -2.8455 2.7330 4.4783

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8360 -86.0999 -84.9407 10.2459 17.8095 -3.6943

Report data Creative Commons License
This HTML file Creative Commons License