GENERAL INFO

Title: 000077320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 1 O 5 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: -1673.82670870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6865 -1.1519 -0.8095 3.9462

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0175 -127.2433 -144.7323 -1.8403 -4.2493 -1.8057

JOB |

Energies

Energy Value Units
SCF Done: -1673.82676482 Eh
Zero-point correction 0.274510 Eh
Thermal correction to Energy 0.297577 Eh
Thermal correction to Enthalpy 0.298521 Eh
Thermal correction to Gibbs Free Energy 0.218644 Eh
Sum of electronic and zero-point Energies -1673.552255 Eh
Sum of electronic and thermal Energies -1673.529188 Eh
Sum of electronic and thermal Enthalpies -1673.528244 Eh
Sum of electronic and thermal Free Energies -1673.608121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8514 -0.5266 0.6776 3.9459

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0138 -126.9654 -145.5270 0.4659 -2.1416 0.1712

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