GENERAL INFO

Title: 000236661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O5S
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: -1271.83944036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0540 -7.3984 -0.4503 10.2322

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1128 -103.6092 -116.7870 13.8858 -3.5730 -2.7387

JOB |

Energies

Energy Value Units
SCF Done: -1271.83938683 Eh
Zero-point correction 0.239550 Eh
Thermal correction to Energy 0.257477 Eh
Thermal correction to Enthalpy 0.258421 Eh
Thermal correction to Gibbs Free Energy 0.191744 Eh
Sum of electronic and zero-point Energies -1271.599836 Eh
Sum of electronic and thermal Energies -1271.581910 Eh
Sum of electronic and thermal Enthalpies -1271.580965 Eh
Sum of electronic and thermal Free Energies -1271.647643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6234 7.6455 1.5404 10.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6571 -101.6422 -116.7474 -12.6714 3.3252 2.2161

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