GENERAL INFO

Title: 000170606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 N 1 O 3 P 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: -1177.46333565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6475 -1.1156 -1.1009 1.6958

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9358 -67.8449 -79.1939 1.7224 16.6841 0.9631

JOB |

Energies

Energy Value Units
SCF Done: -1177.46334255 Eh
Zero-point correction 0.147892 Eh
Thermal correction to Energy 0.162149 Eh
Thermal correction to Enthalpy 0.163094 Eh
Thermal correction to Gibbs Free Energy 0.104780 Eh
Sum of electronic and zero-point Energies -1177.315451 Eh
Sum of electronic and thermal Energies -1177.301193 Eh
Sum of electronic and thermal Enthalpies -1177.300249 Eh
Sum of electronic and thermal Free Energies -1177.358563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5995 -1.5816 -0.1062 1.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1997 -71.6770 -74.7408 12.3715 11.4342 -5.5261

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