GENERAL INFO

Title: 000198108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 2 O 3 P 1 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: -1823.35321106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5605 -1.5312 0.6774 2.2888

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0962 -104.1826 -131.9551 7.3410 -0.3914 -0.2380

JOB |

Energies

Energy Value Units
SCF Done: -1823.35308805 Eh
Zero-point correction 0.237298 Eh
Thermal correction to Energy 0.258330 Eh
Thermal correction to Enthalpy 0.259275 Eh
Thermal correction to Gibbs Free Energy 0.184316 Eh
Sum of electronic and zero-point Energies -1823.115790 Eh
Sum of electronic and thermal Energies -1823.094758 Eh
Sum of electronic and thermal Enthalpies -1823.093813 Eh
Sum of electronic and thermal Free Energies -1823.168772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4485 -1.6465 -0.6508 2.2875

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2988 -104.9341 -131.5723 -7.3693 1.7706 -2.2062

Report data Creative Commons License
This HTML file Creative Commons License