GENERAL INFO

Title: 000102506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 2 O 4 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: -1822.46248489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8366 0.9497 2.1153 2.4651

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0618 -115.7720 -119.3185 -16.4658 -10.8407 3.3971

JOB |

Energies

Energy Value Units
SCF Done: -1822.46238622 Eh
Zero-point correction 0.231266 Eh
Thermal correction to Energy 0.252552 Eh
Thermal correction to Enthalpy 0.253497 Eh
Thermal correction to Gibbs Free Energy 0.178926 Eh
Sum of electronic and zero-point Energies -1822.231120 Eh
Sum of electronic and thermal Energies -1822.209834 Eh
Sum of electronic and thermal Enthalpies -1822.208890 Eh
Sum of electronic and thermal Free Energies -1822.283460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6241 1.5095 1.0760 2.4646

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0758 -99.3423 -118.0544 -3.5248 -1.0298 -7.1853

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