GENERAL INFO

Title: 000262026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H18N3O2PS
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: -1330.66038035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7982 -3.1550 -3.8949 5.3252

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1785 -68.2895 -113.2733 -5.4395 -4.1287 6.2760

JOB |

Energies

Energy Value Units
SCF Done: -1330.66036848 Eh
Zero-point correction 0.262167 Eh
Thermal correction to Energy 0.280777 Eh
Thermal correction to Enthalpy 0.281721 Eh
Thermal correction to Gibbs Free Energy 0.212900 Eh
Sum of electronic and zero-point Energies -1330.398201 Eh
Sum of electronic and thermal Energies -1330.379591 Eh
Sum of electronic and thermal Enthalpies -1330.378647 Eh
Sum of electronic and thermal Free Energies -1330.447468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4083 -1.4465 -3.8266 5.3246

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8323 -79.6153 -111.9967 -9.3307 -4.4466 6.1977

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