GENERAL INFO

Title: 000209736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 N 1 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: -1575.46760909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6378 0.5318 1.2451 1.4966

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1419 -87.1811 -89.2672 7.9430 -0.8557 -0.0509

JOB |

Energies

Energy Value Units
SCF Done: -1575.46751082 Eh
Zero-point correction 0.145399 Eh
Thermal correction to Energy 0.160562 Eh
Thermal correction to Enthalpy 0.161506 Eh
Thermal correction to Gibbs Free Energy 0.100549 Eh
Sum of electronic and zero-point Energies -1575.322112 Eh
Sum of electronic and thermal Energies -1575.306949 Eh
Sum of electronic and thermal Enthalpies -1575.306005 Eh
Sum of electronic and thermal Free Energies -1575.366961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7010 0.6281 1.1649 1.4977

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1791 -87.9070 -89.0341 8.5432 -1.8135 0.2156

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