GENERAL INFO

Title: 000058912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2 O 1 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: -970.210584129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3023 0.6901 -1.5330 2.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2767 -87.1531 -92.5874 -1.1082 -2.1072 -4.0315

JOB |

Energies

Energy Value Units
SCF Done: -970.210620551 Eh
Zero-point correction 0.203961 Eh
Thermal correction to Energy 0.217661 Eh
Thermal correction to Enthalpy 0.218605 Eh
Thermal correction to Gibbs Free Energy 0.161405 Eh
Sum of electronic and zero-point Energies -970.006660 Eh
Sum of electronic and thermal Energies -969.992959 Eh
Sum of electronic and thermal Enthalpies -969.992015 Eh
Sum of electronic and thermal Free Energies -970.049215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3509 -0.7225 1.4746 2.1263

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2141 -87.4551 -92.2400 1.8408 3.1008 -3.5840

Report data Creative Commons License
This HTML file Creative Commons License