GENERAL INFO

Title: 000051003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -933.292253120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4228 3.6325 0.2634 3.6665

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0844 -80.7879 -88.5656 2.2606 4.3640 -4.7194

JOB |

Energies

Energy Value Units
SCF Done: -933.292239192 Eh
Zero-point correction 0.219023 Eh
Thermal correction to Energy 0.233871 Eh
Thermal correction to Enthalpy 0.234815 Eh
Thermal correction to Gibbs Free Energy 0.173910 Eh
Sum of electronic and zero-point Energies -933.073217 Eh
Sum of electronic and thermal Energies -933.058368 Eh
Sum of electronic and thermal Enthalpies -933.057424 Eh
Sum of electronic and thermal Free Energies -933.118329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4800 -0.9460 -3.5095 3.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0303 -89.7339 -79.8174 4.8892 0.8488 -2.5781

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