GENERAL INFO

Title: 000132463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 N 3 O 5 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: -1368.96801481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7555 0.4935 3.2119 5.7597

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6531 -124.0811 -127.1296 4.0445 -6.5146 -9.4498

JOB |

Energies

Energy Value Units
SCF Done: -1368.96808704 Eh
Zero-point correction 0.330894 Eh
Thermal correction to Energy 0.354363 Eh
Thermal correction to Enthalpy 0.355307 Eh
Thermal correction to Gibbs Free Energy 0.276152 Eh
Sum of electronic and zero-point Energies -1368.637193 Eh
Sum of electronic and thermal Energies -1368.613724 Eh
Sum of electronic and thermal Enthalpies -1368.612780 Eh
Sum of electronic and thermal Free Energies -1368.691935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1286 -3.8103 -2.9776 5.7596

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6288 -118.7528 -127.3268 -0.3424 4.4908 9.6903

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